arXiv subjects

M. W. C. Dharma-wardana

Publications and source records attributed to M. W. C. Dharma-wardana.

59 records · Page 4Linked to original sources

arXiv2002

Superconductivity in carbon nanotubes coupled to transition metal atoms

The electronic structures of zig-zag and arm-chair single-walled carbon nanotubes interacting with a transitional-metal atomic nanowire of Ni have been determined. The Ni nanowire creates a large electron density of states (DOS)at the Fermi energy. The dependence of the enhanced DOS on the spin state and positioning of the transition-metal wire(inside or outside the nanotube) is studied. Preliminary estimates of the electron-phonon interaction suggest that such systems may have a superconducting transition temperature of $\sim$ 10-50 K. The signs of superconductivity seen in ``ropes'' of nanotubes may also be related to the effect of intrinsic transition-metal impurities.

cond-mat.supr-con↗

arXiv2001

The Equation of State and the Hugoniot of Laser Shock-Compressed Deuterium

The equation of state and the shock Hugoniot of deuterium are calculated using a first-principles approach, for the conditions of the recent shock experiments. We use density functional theory within a classical mapping of the quantum fluids [ Phys. Rev. Letters, {\bf 84}, 959 (2000) ]. The calculated Hugoniot is close to the Path-Integral Monte Carlo (PIMC) result. We also consider the {\it quasi-equilibrium} two-temperature case where the Deuterons are hotter than the electrons; the resulting quasi-equilibrium Hugoniot mimics the laser-shock data. The increased compressibility arises from hot $D^+-e$ pairs occuring close to the zero of the electron chemical potential.

cond-mat.str-el↗

arXiv2001

The 2-D electron gas at arbitrary spin polarizations and arbitrary coupling strengths: Exchange-correlation energies, distribution functions and spin-polarized phases

We use a recent approach [Phys. Rev. Letters, {\bf 84}, 959 (2000)] for including Coulomb interactions in quantum systems via a classical mapping of the pair-distribution functions (PDFs) for a study of the 2-D electron gas. As in the 3-D case, the ``quantum temperature'' T_q of a classical 2-D Coulomb fluid which has the same correlation energy as the quantum fluid is determined as a function of the density parameter r_s. Spin-dependent exchange-correlation energies are reported. Comparisons of the spin-dependent pair-distributions and other calculated properties with any available 2-D quantum Monte Carlo (QMC) results show excellent agreement, strongly favouring more recent QMC data. The interesting novel physics brought to light by this study are: (a) the independently determined quantum-temperatures for 3-D and 2-D are found to be approximately the same, (i.e, universal) function of the classical coupling constant Gamma. (b) the coupling constant Gamma increases rapidly with r_s in 2-D, making it comparatively more coupled than in 3-D; the stronger coupling in 2-D requires bridge corrections to the hyper- netted-chain method which is adequate in 3-D; (c) the Helmholtz free energy of spin-polarized and unpolarized phases have been calculated. The existence of a spin-polarized 2-D liquid near r_s = 30, is found to be a marginal possibility. These results pertain to clean uniform 2-D electron systems.

cond-mat.str-el↗

arXiv1999

A simple classical mapping of the spin-polarized quantum electron gas: distribution functions and local field corrections

We use the now well known spin-unpolarized exchange-correlation energy E_{xc} of the uniform electron gas as the basic ``many-body'' input to determine the temperature T_q of a classical Coulomb fluid having the same correlation energy as the quantum system. It is shown that the spin-polarized pair distribution functions (SPDFs) of the classical fluid at T_q, obtained using the hyper-netted chain (HNC) equation are in excellent agreement with those of the T=0 quantum fluid obtained by quantum Monte Carlo (QMC) simulations. These methods are computationally simple and easily applied to problems which are currently outside the scope of QMC. Results are presented for the SPDFs and the local-field corrections to the response functions of the electron fluid at zero and finite temperatures.

cond-mat.str-el↗

arXiv1997

An analysis of photoemission and inverse photoemission spectra of Si(111) and sulphur-passivated InP(001) surfaces

Photoemission (PES) and inverse-photoemission spectra (IPES) for the sulphur-passivated InP(001) surface are compared with theoretical predictions based on density-functional calculations. As a test case for our methods, we also present a corresponding study of the better known Si(111) surface. The reported spectra for InP(001)-S agree well with the calculated ones if the surface is assumed to consist of a mixture of two phases, namely, the fully S-covered $(2\times2)$-reconstructed structure, which contains four S atoms in the surface unit-cell, and a $(2\times2)$ structure containing two S and two P atoms per unit cell. The latter has recently been identified in total-energy calculations as well as in core-level spectra of S-passivated Si(111)-$(2\times1)$ is in excellent agreement with the calculations. The comparison of the experimental-PES with our calculations provides additional considerations regarding the nature of the sample surface. It is also found that the commonly-used density-of-states approximation to the photo- and inverse- photoemission spectra is not valid for these systems.

cond-mat↗